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Simulation-Based Inference for Adaptive Experiments

Neural Information Processing Systems

Multi-arm bandit experimental designs are increasingly being adopted over standard randomized trials due to their potential to improve outcomes for study participants, enable faster identification of the best-performing options, and/or enhance the precision of estimating key parameters. Current approaches for inference after adaptive sampling either rely on asymptotic normality under restricted experiment designs or underpowered martingale concentration inequalities that lead to weak power in practice. To bypass these limitations, we propose a simulation-based approach for conducting hypothesis tests and constructing confidence intervals for arm specific means and their differences. Our simulation-based approach uses positively biased nuisances to generate additional trajectories of the experiment, which we call simulation with optimism. Using these simulations, we characterize the distribution potentially non-normal sample mean test statistic to conduct inference. We provide guarantees for (i) asymptotic type I error control, (ii) convergence of our confidence intervals, and (iii) asymptotic strong consistency of our estimator over a wide variety of common bandit designs. Our empirical results show that our approach achieves the desired coverage while reducing confidence interval widths by up to 50%, with drastic improvements for arms not targeted by the design.


Online Learning in the Repeated Mediated Newsvendor Problem

Neural Information Processing Systems

Motivated by real-life supply chain management, we study a repeated newsvendor problem in which the learner is a mediator that facilitates trades between suppliers and retailers in a sequence of supplier/retailer interactions. At each time step, a new supplier and retailer join the mediator's platform with a private production cost and utility function, respectively, and the platform proposes a unitary trading price. The supplier accepts the proposed price if it meets or exceeds their unitary production cost and communicates their decision to the platform; simultaneously, the retailer decides the quantity to purchase at the proposed trading price based on their private utility function and sends their decision to the platform. If the supplier accepts the trading price, the transaction proceeds, and the retailer purchases their chosen quantity of units, paying the product of this quantity and the trading price to the supplier. The mediator's objective is to maximize social welfare. We design an online mediator's pricing strategy that features sharp regret rates under some natural assumptions, and we investigate the necessity of these assumptions, proving that relaxing any of them leads to unlearnability.


Advancing Wasserstein Convergence Analysis of Score-Based Models: Insights from Discretization and Second-Order Acceleration

Neural Information Processing Systems

Score-based diffusion models have emerged as powerful tools in generative modeling, yet their theoretical foundations remain underexplored. In this work, we focus on the Wasserstein convergence analysis of score-based diffusion models. Specifically, we investigate the impact of various discretization schemes, including Euler discretization, exponential integrators, and midpoint randomization methods. Our analysis provides the first quantitative comparison of these discrete approximations, emphasizing their influence on convergence behavior. Furthermore, we explore scenarios where Hessian information is available and propose an accelerated sampler based on the local linearization method. We establish the first Wasserstein convergence analysis for such a Hessian-based method, showing that it achieves an improved convergence rate of order eO( d/ฮต), which significantly outperforms the standard rate eO(d/ฮต2)of vanilla diffusion models.


Vocabulary In-Context Learning in Transformers: Benefits of Positional Encoding

Neural Information Processing Systems

Numerous studies have demonstrated that the Transformer architecture possesses the capability for in-context learning (ICL). In scenarios involving function approximation, context can serve as a control parameter for the model, endowing it with the universal approximation property (UAP). In practice, context is represented by tokens from a finite set, referred to as a vocabulary, which is the case considered in this paper, i.e., vocabulary in-context learning (VICL). We demonstrate that VICL in single-layer Transformers, without positional encoding, does not possess the UAP; however, it is possible to achieve the UAP when positional encoding is included. Several sufficient conditions for the positional encoding are provided. Our findings reveal the benefits of positional encoding from an approximation theory perspective in the context of ICL.


Optimal community detection in dense bipartite graphs

Neural Information Processing Systems

We consider the problem of detecting a community of densely connected vertices in a high-dimensional bipartite graph of size n1 n2. Under the null hypothesis, the observed graph is drawn from a bipartite Erd os-Renyi distribution with connection probability p0. Under the alternative hypothesis, there exists an unknown bipartite subgraph of size k1 k2 in which edges appear with probability p1 = p0 +ฮดfor some ฮด > 0, while all other edges outside the subgraph appear with probability p0. Specifically, we provide non-asymptotic upper and lower bounds on the smallest signal strength ฮด that is both necessary and sufficient to ensure the existence of a test with small enough Type I and Type II errors. We also derive novel minimax-optimal tests achieving these fundamental limits when the underlying graph is sufficiently dense. Our proposed tests involve a combination of hardthresholded nonlinear statistics of the adjacency matrix, the analysis of which may be of independent interest. In contrast with previous work, our non-asymptotic upper and lower bounds match for any configuration of n1,n2,k1,k2.


On the sample complexity of semi-supervised multi-objective learning

Neural Information Processing Systems

In multi-objective learning (MOL), several possibly competing prediction tasks must be solved jointly by a single model. Achieving good trade-offs may require a model class G with larger capacity than what is necessary for solving the individual tasks. This, in turn, increases the statistical cost, as reflected in known MOL bounds that depend on the complexity of G. We show that this cost is unavoidable for some losses, even in an idealized semi-supervised setting, where the learner has access to the Bayes-optimal solutions for the individual tasks as well as the marginal distributions over the covariates. On the other hand, for objectives defined with Bregman losses, we prove that the complexity of G may come into play only in terms of unlabeled data. Concretely, we establish sample complexity upper bounds, showing precisely when and how unlabeled data can significantly alleviate the need for labeled data. This is achieved by a simple pseudo-labeling algorithm.


Thresholds for sensitive optimality and Blackwell optimality in stochastic games

Neural Information Processing Systems

We investigate refinements of the mean-payoff criterion in two-player zero-sum perfect-information stochastic games. A strategy is Blackwell optimal if it is optimal in the discounted game for all discount factors sufficiently close to 1.


Sample complexity of data-driven tuning of model hyperparameters in neural networks with structured parameter-dependent dual function

Neural Information Processing Systems

Modern machine learning algorithms, especially deep learning-based techniques, typically involve careful hyperparameter tuning to achieve the best performance. Despite the surge of intense interest in practical techniques like Bayesian optimization and random search-based approaches to automating this laborious and compute-intensive task, the fundamental learning-theoretic complexity of tuning hyperparameters for deep neural networks is poorly understood. Inspired by this glaring gap, we initiate the formal study of hyperparameter tuning complexity in deep learning through a recently introduced data-driven setting. We assume that we have a series of learning tasks, and we have to tune hyperparameters to do well on average over the distribution of tasks. A major difficulty is that the utility function as a function of the hyperparameter is very volatile and furthermore, it is given implicitly by an optimization problem over the model parameters. To tackle this challenge, we introduce a new technique to characterize the discontinuities and oscillations of the utility function on any fixed problem instance as we vary the hyperparameter; our analysis relies on subtle concepts including tools from algebraic geometry, differential geometry and constrained optimization. We use this to show that the learning-theoretic complexity of the corresponding family of utility functions is bounded. We instantiate our results and provide sample complexity bounds for concrete applications--tuning a hyperparameter that interpolates neural activation functions and setting the kernel parameter in graph neural networks.


From stability of Langevin diffusion to convergence of proximal MCMC for non-log-concave sampling

Neural Information Processing Systems

We consider the problem of sampling distributions stemming from non-convex potentials with Unadjusted Langevin Algorithm (ULA). We prove the stability of the discrete-time ULA to drift approximations under the assumption that the potential is strongly convex at infinity.


An Optimized Franz-Parisi Criterion and its Equivalence with SQLower Bounds

Neural Information Processing Systems

Bandeira et al. (2022) introduced the Franz-Parisi (FP) criterion for characterizing the computational hard phases in statistical detection problems. The FP criterion, based on an annealed version of the celebrated Franz-Parisi potential from statistical physics, was shown to be equivalent to low-degree polynomial (LDP) lower bounds for Gaussian additive models, thereby connecting two distinct approaches to understanding the computational hardness in statistical inference. In this paper, we propose a refined FP criterion that aims to better capture the geometric "overlap" structure of statistical models. Our main result establishes that this optimized FP criterion is equivalent to Statistical Query (SQ) lower bounds--another foundational framework in computational complexity of statistical inference. Crucially, this equivalence holds under a mild, verifiable assumption satisfied by a broad class of statistical models, including Gaussian additive models, planted sparse models, as well as non-Gaussian component analysis (NGCA), single-index (SI) models, and convex truncation detection settings. For instance, in the case of convex truncation tasks, the assumption is equivalent with the Gaussian correlation inequality (Royen, 2014) from convex geometry. In addition to the above, our equivalence not only unifies and simplifies the derivation of several known SQ lower bounds--such as for the NGCA model (Diakonikolas et al., 2017) and the SI model (Damian et al., 2024)--but also yields new SQ lower bounds of independent interest, including for the computational gaps in mixed sparse linear regression (Arpino et al., 2023) and convex truncation (De et al., 2023).